O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate

C6H9N3OS2 — CID 174788429

IUPACO-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate
SMILESCC(=S)OC(C)c1nnc(N)s1
InChIInChI=1S/C6H9N3OS2/c1-3(10-4(2)11)5-8-9-6(7)12-5/h3H,1-2H3,(H2,7,9)
InChIKeyPFBJRUMJSRAKSK-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.55
Rot. Bonds2

About O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate

O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate (PubChem CID 174788429) has the molecular formula C6H9N3OS2 and a molecular weight of 203.29 g/mol. Its IUPAC name is O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameO-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate
PubChem CID174788429
Molecular FormulaC6H9N3OS2
Molecular Weight203.29 g/mol
Exact Mass203.02
IUPAC NameO-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate
SMILESCC(=S)OC(C)c1nnc(N)s1
InChIInChI=1S/C6H9N3OS2/c1-3(10-4(2)11)5-8-9-6(7)12-5/h3H,1-2H3,(H2,7,9)
InChIKeyPFBJRUMJSRAKSK-UHFFFAOYSA-N
XLogP1.55
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate?
The IUPAC name of O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate (CID 174788429) is O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate.
What is the SMILES notation for O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate?
The canonical SMILES for O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate is CC(=S)OC(C)c1nnc(N)s1.
What is the InChIKey of O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate?
The InChIKey is PFBJRUMJSRAKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS2/c1-3(10-4(2)11)5-8-9-6(7)12-5/h3H,1-2H3,(H2,7,9).
What are the key properties of O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate?
O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate has a molecular weight of 203.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl] ethanethioate is sourced from PubChem (CID 174788429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).